2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene

C20H32 — CID 58372019

IUPAC2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
SMILESCCC(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b10-8-,14-13+,17-11+
InChIKeyLQJUOCQQACDRRA-CHLCKRBOSA-N
MW272.48 g/mol
LogP6.62
Rot. Bonds5

About 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene (PubChem CID 58372019) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
PubChem CID58372019
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
SMILESCCC(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b10-8-,14-13+,17-11+
InChIKeyLQJUOCQQACDRRA-CHLCKRBOSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene with MolForge

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Related Compounds

(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoyl chloride
CID 89234126
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
[(4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienyl] acetate
CID 137497552
acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
CID 134521574
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-triene-1,3-diol
CID 11150459
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
1,3,3-trimethyl-2-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohexene
CID 10944614

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene (CID 58372019) is 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene is CCC(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is LQJUOCQQACDRRA-CHLCKRBOSA-N. The full InChI is InChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b10-8-,14-13+,17-11+.
What are the key properties of 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 272.48 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 58372019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).